title: Computational study of the vibrational spectroscopic studies, natural bond orbital, frontier molecular orbital and second-order non-linear optical properties of acetophenone thiosemicarbazone molecule.
abstract: The vibrational frequencies of acetophenone thiosemicarbazone in the ground state have been calculated using density functional method (B3LYP) with 6-31G(d), 6-31G(d,p) and 6-311++G(d,p) basis sets. The analysis of natural bond orbital was also performed. The IR spectra were obtained and interpreted by means of potential energies distributions (PEDs) using MOLVIB program. In addition, the results show that there exist N-H…N and N-H…S hydrogen bonds in the title compound, which play a major role in stabilizing the molecule and are confirmed by the natural bond orbital analysis. The predicted NLO properties show that the title compound is a good candidate as second-order NLO material. In addition, the frontier molecular orbitals were analyzed and the crystal structure obtained by molecular mechanics belongs to the Pbca space group, with lattice parameters Z=8, a=16.0735 Å, b=7.1719 Å, c=7.8725 Å, ρ=0.808 g/cm(3).
authors.affiliation: College of Physics and Engineering, Henan University of Science and Technology, Luoyang 471003, China; Luoyang Key Laboratory of Photoelectric Functional Materials, Henan University of Science and Technology, Luoyang 471023, China; Department of Chemistry, Nanjing University of Science and Technology, Nanjing 210094, China. Electronic address: lorna639@126.com.
authors.forename: Xiao-Hong
authors.initials: XH
authors.lastname: Li
authors.forename: Zheng
authors.initials: Z
authors.lastname: Mei
authors.forename: Xian-Zhou
authors.initials: XZ
authors.lastname: Zhang
mesh_terms: D000098:Acetophenones / Q000737:chemistry*; D006860:Hydrogen Bonding; D008958:Models, Molecular; D011789:Quantum Theory; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman; D013882:Thiosemicarbazones / Q000737:chemistry*
chemical_list: D000098:Acetophenones; D013882:Thiosemicarbazones; C038699:acetophenone
keywords: Acetophenone thiosemicarbazone; DFT; Frontier molecular orbital; NBO analysis; Vibrational spectra